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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_D_Cpstar_110 II_D_Cpstar_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3Br_(COFbpyMn2-A)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3262.59268144; eV
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A1)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3258.24242493; eV
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A3)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3257.62630408; eV
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A2)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3258.14200654; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-9.19030578; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_D_Cp_110 II_D_Cp_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-967.885749345; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cp_II_III_110 TS_H_Cp_II_III_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.0826392; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cpstar_110 III_H_Cpstar_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1164.7319733; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_H_Cp_110 II_H_Cp_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.112706; Eh

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